Information card for entry 1504773

Structure parameters

• Common name: N-((R)-1-phenylethyl)-2-(4,5,6,7-tetrafluoro-1, 3-dioxoisoindolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Formula: C24 H18 F4 N2 O3
• Calculated formula: C24 H18 F4 N2 O3
• SMILES: O=C([C@@]1(N2C(=O)c3c(C2=O)c(F)c(c(F)c3F)F)[C@@H]2C[C@H](C1)C=C2)N[C@@H](c1ccccc1)C
• Title of publication: Organocatalytic enantioselective Diels-Alder reaction of dienes with alpha-(N,N-Diacylamino)acroleins.
• Authors of publication: Ishihara, Kazuaki; Nakano, Kazuhiko; Akakura, Matsujiro
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2893 - 2896
• a: 17.532 ± 0.005 Å
• b: 17.532 ± 0.005 Å
• c: 14.212 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4368 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No